Dear colleagues, I have been using VASP, but I find there are errors in double well energy curve for BaTiO3. For the same structure, I can obtain the double well energy curve via SIESTA code. As a result, I turn to SIESTA. Now I am calculating the effects of external electric field on the electronic structure and polarization of bulk BaTiO3 via Siesta. I have added the “ExternalElectricField” according to the manual. But after taking a series of run, the results are all same for different electric field in range of 0.001~0.1 V/Ang. I don’t know where I am wrong; could someone give me a hand? The attached is my input file. I also appreciate it if someone helps me about the calculation of polarization. Thank you! Regards, Bingcheng Luo
----------------------------------------- Dr. Bingcheng Luo School of Materials Science and Engineering Tsinghua University Beijing 100084 P.R. China Email: luobc13 at mails.tsinghua.edu.cn 2015-12-19 luobc13
BaTiO3.fdf
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